3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-phenylmethoxybutoxy]sulfonylpropane-1-sulfonic acid

C16H24O9S2 — CID 88862860

IUPAC3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-phenylmethoxybutoxy]sulfonylpropane-1-sulfonic acid
SMILESCC(C)(COS(=O)(=O)CCCS(=O)(=O)O)[C@@H](O)C(=O)OCc1ccccc1
InChIInChI=1S/C16H24O9S2/c1-16(2,12-25-27(22,23)10-6-9-26(19,20)21)14(17)15(18)24-11-13-7-4-3-5-8-13/h3-5,7-8,14,17H,6,9-12H2,1-2H3,(H,19,20,21)/t14-/m0/s1
InChIKeyZIYKPIVJDSGEBR-AWEZNQCLSA-N
MW424.49 g/mol
LogP0.74
Rot. Bonds11

About 3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-phenylmethoxybutoxy]sulfonylpropane-1-sulfonic acid

3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-phenylmethoxybutoxy]sulfonylpropane-1-sulfonic acid (PubChem CID 88862860) has the molecular formula C16H24O9S2 and a molecular weight of 424.49 g/mol. Its IUPAC name is 3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-phenylmethoxybutoxy]sulfonylpropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-phenylmethoxybutoxy]sulfonylpropane-1-sulfonic acid
PubChem CID88862860
Molecular FormulaC16H24O9S2
Molecular Weight424.49 g/mol
Exact Mass424.09
IUPAC Name3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-phenylmethoxybutoxy]sulfonylpropane-1-sulfonic acid
SMILESCC(C)(COS(=O)(=O)CCCS(=O)(=O)O)[C@@H](O)C(=O)OCc1ccccc1
InChIInChI=1S/C16H24O9S2/c1-16(2,12-25-27(22,23)10-6-9-26(19,20)21)14(17)15(18)24-11-13-7-4-3-5-8-13/h3-5,7-8,14,17H,6,9-12H2,1-2H3,(H,19,20,21)/t14-/m0/s1
InChIKeyZIYKPIVJDSGEBR-AWEZNQCLSA-N
XLogP0.74
TPSA144.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-phenylmethoxybutoxy]sulfonylpropane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium;(2R)-3,3-dimethyl-4-(3-methylsulfonylpropylsulfonyloxy)-2-phenylmethoxybutanoic acid;ethyl (2R)-3,3-dimethyl-4-(3-methylsulfonylpropylsulfonyloxy)-2-phenylmethoxybutanoate;ethyl (2R)-2-hydroxy-3,3-dimethyl-4-(3-sulfinatopropylsulfonyloxy)butanoate;hydroxide
CID 158523261
benzyl 2-hydroxy-3,3-dimethylbutanoate
CID 15070303
methyl (2R)-4-(3-azidopropylsulfonyloxy)-3,3-dimethyl-2-phenylmethoxybutanoate
CID 86629022
(2R)-4-(3-chloropropylsulfonyloxy)-2,3,3-trimethyl-2-phenylmethoxybutanoic acid
CID 87365726
[(1R)-1-phenylethyl] (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87366575
benzyl (2S)-2-hydroxy-3,3-dimethylbutanoate;(2S)-2-hydroxy-3,3-dimethylbutanoic acid
CID 161313250
3-[[(2R)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]propane-1-sulfonic acid
CID 59771694
bis[3-[(2-amino-3-phenylpropanoyl)amino]-2,2-dimethylpropyl] propane-1,3-disulfonate
CID 123495976
benzyl 3-(3-acetamidopropylsulfonyloxy)-2,2-diethoxypropanoate
CID 25226464
bis[4-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2,2-dimethylbutyl] propane-1,3-disulfonate
CID 88862891
4-[3-(4-amino-3-carboxy-2,2-dimethylbutoxy)sulfonylpropylsulfonyloxy]-2-(aminomethyl)-3,3-dimethylbutanoic acid
CID 123879019
benzyl 2-tert-butyl-3,3-dimethylbutanoate
CID 130279218

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-phenylmethoxybutoxy]sulfonylpropane-1-sulfonic acid?
The IUPAC name of 3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-phenylmethoxybutoxy]sulfonylpropane-1-sulfonic acid (CID 88862860) is 3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-phenylmethoxybutoxy]sulfonylpropane-1-sulfonic acid.
What is the SMILES notation for 3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-phenylmethoxybutoxy]sulfonylpropane-1-sulfonic acid?
The canonical SMILES for 3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-phenylmethoxybutoxy]sulfonylpropane-1-sulfonic acid is CC(C)(COS(=O)(=O)CCCS(=O)(=O)O)[C@@H](O)C(=O)OCc1ccccc1.
What is the InChIKey of 3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-phenylmethoxybutoxy]sulfonylpropane-1-sulfonic acid?
The InChIKey is ZIYKPIVJDSGEBR-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H24O9S2/c1-16(2,12-25-27(22,23)10-6-9-26(19,20)21)14(17)15(18)24-11-13-7-4-3-5-8-13/h3-5,7-8,14,17H,6,9-12H2,1-2H3,(H,19,20,21)/t14-/m0/s1.
What are the key properties of 3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-phenylmethoxybutoxy]sulfonylpropane-1-sulfonic acid?
3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-phenylmethoxybutoxy]sulfonylpropane-1-sulfonic acid has a molecular weight of 424.49 g/mol, XLogP of 0.74, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-phenylmethoxybutoxy]sulfonylpropane-1-sulfonic acid is sourced from PubChem (CID 88862860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).